MMsINC Database Search


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MMsINC code: MMs02097692

Type: Neutral
Formula: C₁₄H₉ClF₃NO₂

SMILES:

Clc1cc(cnc1C(=O)c1cc(OC)ccc1)C(F)(F)F

InChI:

InChI=1/C14H9ClF3NO2/c1-21-10-4-2-3-8(5-10)13(20)12-11(15)6-9(7-19-12)14(16,17)18/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.326 kcal/mol

Physical Properties
Molecular Weight: 315.678 g/mol	logS: -4.19369	SlogP: 4.3049	Reactive groups: 0

Topological Properties
Globularity: 0.0125265	Sterimol/B1: 2.32934	Sterimol/B2: 2.57392	Sterimol/B3: 2.90139
Sterimol/B4: 7.71517	Sterimol/L: 13.5041

Surface and Volume Properties
Accessible surface: 486.918	Positive charged surface: 224.915	Negative charged surface: 262.004	Volume: 248.125
Hydrophobic surface: 337.436	Hydrophilic surface: 149.482

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.